1-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase编号: 478898
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14(2)10-18(25)16-7-5-9-24(12-16)13-20-22-19(23-26-20)11-15-6-3-4-8-17(15)21/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3
• InChIKey: FJTNMCVQAZWMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-3-methylbutan-1-one
• IUPAC传统名: 1-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-3-methylbutan-1-one
• 别名: 1-(1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 19.582712
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8100386
• LogD (pH = 7.4): 4.7364697
• Log P: 4.7798505
• 摩尔折射率: 104.2504 cm^3
• 极化性: 39.79309 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.59
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6